3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide

C23H14Cl2N2O2S — CID 5173058

About 3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 5173058) has the molecular formula C23H14Cl2N2O2S and a molecular weight of 453.35 g/mol. Its IUPAC name is 3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 5173058
• Molecular Formula: C23H14Cl2N2O2S
• Molecular Weight: 453.35 g/mol
• Exact Mass: 452.02
• IUPAC Name: 3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc2nc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)oc2c1
• InChI: InChI=1S/C23H14Cl2N2O2S/c1-12-5-8-17-18(9-12)29-23(27-17)13-3-2-4-15(10-13)26-22(28)21-20(25)16-7-6-14(24)11-19(16)30-21/h2-11H,1H3,(H,26,28)
• InChIKey: IBDRNHLGGCOXMU-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.35
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 5173058) is 3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide is Cc1ccc2nc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)oc2c1.

What is the InChIKey of 3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is IBDRNHLGGCOXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2O2S/c1-12-5-8-17-18(9-12)29-23(27-17)13-3-2-4-15(10-13)26-22(28)21-20(25)16-7-6-14(24)11-19(16)30-21/h2-11H,1H3,(H,26,28).

What are the key properties of 3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 453.35 g/mol, XLogP of 7.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5173058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).